Covid19Pdb4ZPT

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    2.917         1.0000   0.0000   0.0000       a*
    2.560         0.0000   1.0000   0.0000       b*
    2.461         0.0000   0.0000   1.0000       c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.24 %   
              favored =  97.20 %   
Rotamer outliers      =   6.48 %   
C-beta deviations     =    10   
Clashscore            =   8.06   
RMS(bonds)            =   0.0124   
RMS(angles)           =   1.21   
MolProbity score      =   2.20   
Resolution            =   2.59   
R-work                =   0.2040   
R-free                =   0.2440   

Additional analysis:

Number of waters      =   295

<B> (all atoms) =   41.76 ( sd =   16.81 ) for      10054 non-hydrogen atoms
<B>   (protein) =   41.73 ( sd =   16.26 ) for       9731 non-hydrogen atoms
<B>     (water) =   34.31 ( sd =    9.39 ) for        295 non-hydrogen atoms
<B>    (others) =  131.36 ( sd =    3.41 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    6.97 /  145.08
B min/max   (protein non-hydrogen atoms) =   20.00 /  145.08
B min/max     (water non-hydrogen atoms) =    6.97 /   61.04
B min/max     (other non-hydrogen atoms) =  124.53 /  138.35

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.24 %   
              favored =  97.28 %   
Rotamer outliers      =   5.50 %   
C-beta deviations     =     1   
Clashscore            =   4.73   
RMS(bonds)            =   0.0120   
RMS(angles)           =   1.64   
MolProbity score      =   1.94   
Resolution            =   2.59   
R-work                =   0.1864   
R-free                =   0.2330   

Additional analysis:

Number of waters      =   644

<B> (all atoms) =   46.18 ( sd =   16.26 ) for      10403 non-hydrogen atoms
<B>   (protein) =   46.13 ( sd =   16.39 ) for       9731 non-hydrogen atoms
<B>     (water) =   44.97 ( sd =   10.86 ) for        644 non-hydrogen atoms
<B>    (others) =   92.31 ( sd =    3.16 ) for         28 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.22 /  111.74
B min/max   (protein non-hydrogen atoms) =   17.60 /  111.74
B min/max     (water non-hydrogen atoms) =   16.22 /   99.09
B min/max     (other non-hydrogen atoms) =   87.95 /   96.88

Refinement progression:

Results: